1-benzyl-8-(2,2-dimethylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 467199
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C25H32N4O2/c1-24(2,3)19-27-15-12-25(13-16-27)22(30)28(18-21-11-7-8-14-26-21)23(31)29(25)17-20-9-5-4-6-10-20/h4-11,14H,12-13,15-19H2,1-3H3
• InChIKey: QRCRNOZIYSYRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(2,2-dimethylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(2,2-dimethylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2,2-dimethylpropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.1863775
• LogD (pH = 7.4): 1.192978
• Log P: 3.1871347
• 摩尔折射率: 121.0188 cm^3
• 极化性: 47.288185 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.83
• LOG S: -3.97
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4